N-[(2R,3R)-2-methoxy-1'-(5-propyl-1,2-oxazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 337101
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC2(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]2OC)cccc3)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OC)NC(=O)c1ccncc1
• InChI: InChI=1S/C27H30N4O4/c1-3-6-19-17-22(30-35-19)26(33)31-15-11-27(12-16-31)21-8-5-4-7-20(21)23(24(27)34-2)29-25(32)18-9-13-28-14-10-18/h4-5,7-10,13-14,17,23-24H,3,6,11-12,15-16H2,1-2H3,(H,29,32)/t23-,24+/m1/s1
• InChIKey: MFYZQRWCJDUCEH-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(5-propyl-1,2-oxazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(5-propyl-1,2-oxazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(5-propyl-3-isoxazolyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.397303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6479797
• LogD (pH = 7.4): 2.6509657
• Log P: 2.6510043
• 摩尔折射率: 131.8633 cm^3
• 极化性: 49.71013 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.88
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 3